PC-Compounds ::= {
{
id {
id cid 52835370
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64
},
element {
cl,
o,
o,
o,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
14,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30
},
aid2 {
31,
15,
16,
25,
10,
13,
15,
17,
18,
25,
16,
24,
49,
19,
20,
26,
10,
11,
16,
32,
33,
34,
12,
35,
36,
13,
37,
38,
39,
40,
15,
21,
22,
23,
19,
41,
42,
20,
43,
44,
45,
46,
47,
48,
50,
51,
52,
53,
54,
55,
56,
57,
58,
25,
59,
60,
27,
28,
29,
61,
30,
62,
31,
63,
31,
64
},
order {
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 16,
bottom 11,
below 32,
parity counterclockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64
},
conformers {
{
x {
{ 2, 10, 0 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 115263, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 123923, 10, -4 },
{ 110263, 10, -4 },
{ 120263, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 92573, 10, -4 },
{ 91836, 10, -4 },
{ 95822, 10, -4 },
{ 110588, 10, -4 },
{ 102617, 10, -4 },
{ 121369, 10, -4 },
{ 117383, 10, -4 },
{ 117383, 10, -4 },
{ 121369, 10, -4 },
{ 59316, 10, -4 },
{ 67287, 10, -4 },
{ 78067, 10, -4 },
{ 74082, 10, -4 },
{ 48535, 10, -4 },
{ 5252, 10, -3 },
{ 67287, 10, -4 },
{ 59316, 10, -4 },
{ 94651, 10, -4 },
{ 120823, 10, -4 },
{ 129292, 10, -4 },
{ 127023, 10, -4 },
{ 104893, 10, -4 },
{ 107163, 10, -4 },
{ 115632, 10, -4 },
{ 125632, 10, -4 },
{ 123363, 10, -4 },
{ 114893, 10, -4 },
{ 74516, 10, -4 },
{ 78501, 10, -4 },
{ 3732, 10, -3 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 3732, 10, -3 }
},
y {
{ 5183, 10, -3 },
{ -4317, 10, -3 },
{ -1317, 10, -3 },
{ 2183, 10, -3 },
{ -2817, 10, -3 },
{ 2183, 10, -3 },
{ 183, 10, -3 },
{ 3183, 10, -3 },
{ -1317, 10, -3 },
{ -2317, 10, -3 },
{ -817, 10, -3 },
{ -1317, 10, -3 },
{ -2317, 10, -3 },
{ -4317, 10, -3 },
{ -3817, 10, -3 },
{ -817, 10, -3 },
{ 1683, 10, -3 },
{ 3183, 10, -3 },
{ 2183, 10, -3 },
{ 3683, 10, -3 },
{ -4817, 10, -3 },
{ -5183, 10, -3 },
{ -3451, 10, -3 },
{ 683, 10, -3 },
{ 1683, 10, -3 },
{ 3683, 10, -3 },
{ 3183, 10, -3 },
{ 4683, 10, -3 },
{ 3683, 10, -3 },
{ 5183, 10, -3 },
{ 4683, 10, -3 },
{ -1627, 10, -3 },
{ -22093, 10, -4 },
{ -28996, 10, -4 },
{ -342, 10, -3 },
{ -342, 10, -3 },
{ -14246, 10, -4 },
{ -7344, 10, -4 },
{ -28996, 10, -4 },
{ -22093, 10, -4 },
{ 12081, 10, -4 },
{ 12081, 10, -4 },
{ 30753, 10, -4 },
{ 37656, 10, -4 },
{ 22907, 10, -4 },
{ 16004, 10, -4 },
{ 4158, 10, -3 },
{ 4158, 10, -3 },
{ 493, 10, -3 },
{ -53539, 10, -4 },
{ -5127, 10, -3 },
{ -428, 10, -2 },
{ -4873, 10, -3 },
{ -572, 10, -2 },
{ -5493, 10, -3 },
{ -3761, 10, -3 },
{ -2914, 10, -3 },
{ -3141, 10, -3 },
{ 7907, 10, -4 },
{ 1004, 10, -4 },
{ 2563, 10, -3 },
{ 4993, 10, -3 },
{ 3373, 10, -3 },
{ 5803, 10, -3 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
26,
26,
27,
28,
29,
30
},
aid2 {
16,
27,
28,
29,
30,
31,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 65, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07BB0000400000000000000000000000000000000003C58
80000000000000010000001E02100000000F0AC1902432C083C000008800255250008200002107
0008888188668808603AC1D3B1942008609600C8C8071801000C00004000000000000000800000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S)-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxo-ethyl]-
1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S)-N-[2-[4-(4-chlorophenyl)-1-piperazinyl]-2-oxoethyl]-1
-(2,2-dimethyl-1-oxopropyl)-3-piperidinecarboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S)-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]
-2-oxoethyl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S)-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1
-(2,2-dimethylpropanoyl)piperidine-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S)-N-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxidanylide
ne-ethyl]-1-(2,2-dimethylpropanoyl)piperidine-3-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3S)-N-[2-[4-(4-chlorophenyl)piperazino]-2-keto-ethyl]-1-p
ivaloyl-nipecotamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C23H33ClN4O3/c1-23(2,3)22(31)28-10-4-5-17(16-28)2
1(30)25-15-20(29)27-13-11-26(12-14-27)19-8-6-18(24)7-9-19/h6-9,17H,4-5,10-16H2
,1-3H3,(H,25,30)/t17-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "FTKMUPASCCSPFD-KRWDZBQOSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 26, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "448.2241186"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H33ClN4O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "449.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)(C)C(=O)N1CCCC(C1)C(=O)NCC(=O)N2CCN(CC2)C3=CC=C(C=C3)
Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)(C)C(=O)N1CCC[C@@H](C1)C(=O)NCC(=O)N2CCN(CC2)C3=CC=C(
C=C3)Cl"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 73, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "448.2241186"
}
},
count {
heavy-atom 31,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}